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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:23:09 UTC

Update Date

2021-09-26 22:57:02 UTC

HMDB ID

HMDB0247379

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine

Description

N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine, also known as 2,3-epoxysuccinyl-L-leucylamido-3-methylbutane or e 64-c, belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(n-(3-carboxyoxirane-2-carbonyl)leucyl)isoamylamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0247379
     RDKit          3D
N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine
 48 48  0  0  0  0  0  0  0  0999 V2000
    4.8259   -2.2028   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9175   -0.6985   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0410   -0.2594    0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6768   -0.0053    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4578   -0.4280   -0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2728    0.2858    0.0039 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381    0.0382   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657   -0.8331   -1.5543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798    0.5810   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5359    1.4711    0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8617    2.7799    0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779    3.6796   -0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370    3.5327    2.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850   -0.4731   -0.4085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2605   -0.5429   -1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2718    0.3433   -2.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2532   -1.6121   -1.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5233   -2.9298   -1.5025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4624   -2.5589   -0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6330   -3.4585   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2946   -3.6214   -1.5285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0122   -4.1465    0.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3491   -2.6925   -0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3813   -2.4240    0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8820   -2.5766    0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2315   -0.4443   -1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9002   -0.8659    1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8385    0.8039    1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0328   -0.4191    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8188    1.0844    0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5455   -0.1455    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3638   -1.5115   -0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409   -0.1295   -1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840    0.9376    0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5042    1.2053   -1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3248    0.9182    1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6540    1.6667    0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2081    2.7778    0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537    3.6251   -0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852    4.7174    0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950    3.4802   -1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660    3.5771    2.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033    4.5698    1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287    3.0112    2.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654   -1.1998    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0006   -1.5790   -2.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9430   -2.4731    0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3601   -4.8554    1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 17  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 17 46  1  0
 19 47  1  0
 22 48  1  0
M  END


  Mrv1652309112102232D          

 22 22  0  0  0  0            999 V2000
    3.8230    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954    3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6809    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3954    4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8243    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2533    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0783    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7927    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7927    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5072    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247379

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCNC(=O)C(CC(C)C)NC(=O)C1OC1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H26N2O5/c1-8(2)5-6-16-13(18)10(7-9(3)4)17-14(19)11-12(22-11)15(20)21/h8-12H,5-7H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)

> <INCHI_KEY>
SCMSYZJDIQPSDI-UHFFFAOYSA-N

> <FORMULA>
C15H26N2O5

> <MOLECULAR_WEIGHT>
314.382

> <EXACT_MASS>
314.184171945

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
33.816668470713886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-({3-methyl-1-[(3-methylbutyl)carbamoyl]butyl}carbamoyl)oxirane-2-carboxylic acid

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.0781464056666665

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.426415448355865

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6650342740446114

> <JCHEM_PKA_STRONGEST_BASIC>
-2.767361515317812

> <JCHEM_POLAR_SURFACE_AREA>
108.03000000000002

> <JCHEM_REFRACTIVITY>
78.8154

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({3-methyl-1-[(3-methylbutyl)carbamoyl]butyl}carbamoyl)oxirane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0247379
     RDKit          3D
N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine
 48 48  0  0  0  0  0  0  0  0999 V2000
    4.8259   -2.2028   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9175   -0.6985   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0410   -0.2594    0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6768   -0.0053    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4578   -0.4280   -0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2728    0.2858    0.0039 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381    0.0382   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657   -0.8331   -1.5543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798    0.5810   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5359    1.4711    0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8617    2.7799    0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779    3.6796   -0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370    3.5327    2.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850   -0.4731   -0.4085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2605   -0.5429   -1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2718    0.3433   -2.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2532   -1.6121   -1.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5233   -2.9298   -1.5025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4624   -2.5589   -0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6330   -3.4585   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2946   -3.6214   -1.5285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0122   -4.1465    0.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3491   -2.6925   -0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3813   -2.4240    0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8820   -2.5766    0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2315   -0.4443   -1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9002   -0.8659    1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8385    0.8039    1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0328   -0.4191    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8188    1.0844    0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5455   -0.1455    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3638   -1.5115   -0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409   -0.1295   -1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840    0.9376    0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5042    1.2053   -1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3248    0.9182    1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6540    1.6667    0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2081    2.7778    0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537    3.6251   -0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852    4.7174    0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950    3.4802   -1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660    3.5771    2.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033    4.5698    1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287    3.0112    2.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654   -1.1998    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0006   -1.5790   -2.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9430   -2.4731    0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3601   -4.8554    1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 17  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 17 46  1  0
 19 47  1  0
 22 48  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       7.136   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.470   2.461   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.804   4.771   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.137   4.001   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      12.471   4.771   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      13.805   4.001   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      13.805   2.461   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      15.138   4.771   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.138   6.311   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.805   7.081   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.471   6.311   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.805   8.621   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      16.472   4.001   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      17.806   4.771   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      17.806   6.311   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      19.139   4.001   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.679   4.001   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      19.909   2.667   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      22.013   4.771   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      22.013   6.311   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      23.347   4.001   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   17                                                       
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0247379
HETATM    1  C1  UNL     1       4.826  -2.203  -0.021  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.918  -0.699  -0.151  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.041  -0.259   0.798  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.677  -0.005   0.302  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.458  -0.428  -0.495  1.00  0.00           C  
HETATM    6  N1  UNL     1       1.273   0.286   0.004  1.00  0.00           N  
HETATM    7  C6  UNL     1       0.038   0.038  -0.596  1.00  0.00           C  
HETATM    8  O1  UNL     1       0.066  -0.833  -1.554  1.00  0.00           O  
HETATM    9  C7  UNL     1      -1.280   0.581  -0.336  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.536   1.471   0.801  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.862   2.780   0.875  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.178   3.680  -0.312  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.437   3.533   2.095  1.00  0.00           C  
HETATM   14  N2  UNL     1      -2.285  -0.473  -0.409  1.00  0.00           N  
HETATM   15  C12 UNL     1      -3.261  -0.543  -1.422  1.00  0.00           C  
HETATM   16  O2  UNL     1      -3.272   0.343  -2.312  1.00  0.00           O  
HETATM   17  C13 UNL     1      -4.253  -1.612  -1.463  1.00  0.00           C  
HETATM   18  O3  UNL     1      -3.523  -2.930  -1.502  1.00  0.00           O  
HETATM   19  C14 UNL     1      -4.462  -2.559  -0.414  1.00  0.00           C  
HETATM   20  C15 UNL     1      -5.633  -3.459  -0.481  1.00  0.00           C  
HETATM   21  O4  UNL     1      -6.295  -3.621  -1.529  1.00  0.00           O  
HETATM   22  O5  UNL     1      -6.012  -4.146   0.655  1.00  0.00           O  
HETATM   23  H1  UNL     1       4.349  -2.693  -0.869  1.00  0.00           H  
HETATM   24  H2  UNL     1       4.381  -2.424   0.963  1.00  0.00           H  
HETATM   25  H3  UNL     1       5.882  -2.577   0.029  1.00  0.00           H  
HETATM   26  H4  UNL     1       5.232  -0.444  -1.181  1.00  0.00           H  
HETATM   27  H5  UNL     1       5.900  -0.866   1.731  1.00  0.00           H  
HETATM   28  H6  UNL     1       5.838   0.804   1.028  1.00  0.00           H  
HETATM   29  H7  UNL     1       7.033  -0.419   0.371  1.00  0.00           H  
HETATM   30  H8  UNL     1       3.819   1.084   0.114  1.00  0.00           H  
HETATM   31  H9  UNL     1       3.545  -0.145   1.375  1.00  0.00           H  
HETATM   32  H10 UNL     1       2.364  -1.511  -0.425  1.00  0.00           H  
HETATM   33  H11 UNL     1       2.541  -0.130  -1.555  1.00  0.00           H  
HETATM   34  H12 UNL     1       1.384   0.938   0.794  1.00  0.00           H  
HETATM   35  H13 UNL     1      -1.504   1.205  -1.312  1.00  0.00           H  
HETATM   36  H14 UNL     1      -1.325   0.918   1.752  1.00  0.00           H  
HETATM   37  H15 UNL     1      -2.654   1.667   0.830  1.00  0.00           H  
HETATM   38  H16 UNL     1       0.208   2.778   0.987  1.00  0.00           H  
HETATM   39  H17 UNL     1      -2.254   3.625  -0.590  1.00  0.00           H  
HETATM   40  H18 UNL     1      -0.985   4.717   0.028  1.00  0.00           H  
HETATM   41  H19 UNL     1      -0.495   3.480  -1.147  1.00  0.00           H  
HETATM   42  H20 UNL     1      -0.666   3.577   2.912  1.00  0.00           H  
HETATM   43  H21 UNL     1      -1.703   4.570   1.845  1.00  0.00           H  
HETATM   44  H22 UNL     1      -2.329   3.011   2.479  1.00  0.00           H  
HETATM   45  H23 UNL     1      -2.265  -1.200   0.331  1.00  0.00           H  
HETATM   46  H24 UNL     1      -5.001  -1.579  -2.308  1.00  0.00           H  
HETATM   47  H25 UNL     1      -3.943  -2.473   0.560  1.00  0.00           H  
HETATM   48  H26 UNL     1      -5.360  -4.855   1.025  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3    4   26
CONECT    3   27   28   29
CONECT    4    5   30   31
CONECT    5    6   32   33
CONECT    6    7   34
CONECT    7    8    8    9
CONECT    9   10   14   35
CONECT   10   11   36   37
CONECT   11   12   13   38
CONECT   12   39   40   41
CONECT   13   42   43   44
CONECT   14   15   45
CONECT   15   16   16   17
CONECT   17   18   19   46
CONECT   18   19
CONECT   19   20   47
CONECT   20   21   21   22
CONECT   22   48
END

HMDB0247379
     RDKit          3D
N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine
 48 48  0  0  0  0  0  0  0  0999 V2000
    4.8259   -2.2028   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9175   -0.6985   -0.1512 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0410   -0.2594    0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6768   -0.0053    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4578   -0.4280   -0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2728    0.2858    0.0039 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381    0.0382   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0657   -0.8331   -1.5543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798    0.5810   -0.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5359    1.4711    0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8617    2.7799    0.8755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1779    3.6796   -0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370    3.5327    2.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850   -0.4731   -0.4085 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2605   -0.5429   -1.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2718    0.3433   -2.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2532   -1.6121   -1.4627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5233   -2.9298   -1.5025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4624   -2.5589   -0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6330   -3.4585   -0.4814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2946   -3.6214   -1.5285 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0122   -4.1465    0.6554 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3491   -2.6925   -0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3813   -2.4240    0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8820   -2.5766    0.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2315   -0.4443   -1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9002   -0.8659    1.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8385    0.8039    1.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0328   -0.4191    0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8188    1.0844    0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5455   -0.1455    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3638   -1.5115   -0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5409   -0.1295   -1.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3840    0.9376    0.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5042    1.2053   -1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3248    0.9182    1.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6540    1.6667    0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2081    2.7778    0.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2537    3.6251   -0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852    4.7174    0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950    3.4802   -1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6660    3.5771    2.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033    4.5698    1.8453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287    3.0112    2.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654   -1.1998    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0006   -1.5790   -2.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9430   -2.4731    0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3601   -4.8554    1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
  9 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 19 17  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  3 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 13 44  1  0
 14 45  1  0
 17 46  1  0
 19 47  1  0
 22 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-({3-methyl-1-[(3-methylbutyl)-C-hydroxycarbonimidoyl]butyl}-C-hydroxycarbonimidoyl)oxirane-2-carboxylate	HMDB
2,3-Epoxysuccinyl-L-leucylamido-3-methylbutane	HMDB
e 64-c	HMDB
e 64C	HMDB
e-64-c	HMDB
e-64C	HMDB
N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine, monosodium salt	HMDB
N-(N-(3-Transcarboxyoxirane-2-carbonyl)-L-leucyl)-3-methylbutylamine	HMDB
N-(N-(L-3-trans-Carboxyoxirane -2-carbonyl)-L-leucyl)isoamylamine	HMDB

Chemical Formula

C₁₅H₂₆N₂O₅

Average Molecular Weight

314.382

Monoisotopic Molecular Weight

314.184171945

IUPAC Name

3-({3-methyl-1-[(3-methylbutyl)carbamoyl]butyl}carbamoyl)oxirane-2-carboxylic acid

Traditional Name

3-({3-methyl-1-[(3-methylbutyl)carbamoyl]butyl}carbamoyl)oxirane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC(C)CCNC(=O)C(CC(C)C)NC(=O)C1OC1C(O)=O

InChI Identifier

InChI=1S/C15H26N2O5/c1-8(2)5-6-16-13(18)10(7-9(3)4)17-14(19)11-12(22-11)15(20)21/h8-12H,5-7H2,1-4H3,(H,16,18)(H,17,19)(H,20,21)

InChI Key

SCMSYZJDIQPSDI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Leucine and derivatives

Alternative Parents

Substituents

Leucine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Fatty amide
N-acyl-amine
Oxirane carboxylic acid
Fatty acyl
Oxirane carboxylic acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Organopnictogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	1	ALOGPS
logP	1.08	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.67	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	108.03 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	78.82 m³·mol⁻¹	ChemAxon
Polarizability	33.82 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	181.082	30932474
DeepCCS	[M-H]-	178.724	30932474
DeepCCS	[M-2H]-	211.61	30932474
DeepCCS	[M+Na]+	187.175	30932474
AllCCS	[M+H]+	175.9	32859911
AllCCS	[M+H-H2O]+	173.3	32859911
AllCCS	[M+NH4]+	178.4	32859911
AllCCS	[M+Na]+	179.1	32859911
AllCCS	[M-H]-	175.1	32859911
AllCCS	[M+Na-2H]-	175.8	32859911
AllCCS	[M+HCOO]-	176.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	13.7959 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.56 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2377.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	285.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	154.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	161.2 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	110.2 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	539.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	620.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	72.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1024.2 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	494.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1659.0 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	304.8 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	391.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	206.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	138.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	10.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine	CC(C)CCNC(=O)C(CC(C)C)NC(=O)C1OC1C(O)=O	3219.7	Standard polar	33892256
N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine	CC(C)CCNC(=O)C(CC(C)C)NC(=O)C1OC1C(O)=O	2059.2	Standard non polar	33892256
N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine	CC(C)CCNC(=O)C(CC(C)C)NC(=O)C1OC1C(O)=O	2385.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine,2TMS,isomer #1	CC(C)CCN(C(=O)C(CC(C)C)NC(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C	2343.4	Semi standard non polar	33892256
N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine,2TMS,isomer #1	CC(C)CCN(C(=O)C(CC(C)C)NC(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C	2320.6	Standard non polar	33892256
N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine,2TMS,isomer #1	CC(C)CCN(C(=O)C(CC(C)C)NC(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C	2866.6	Standard polar	33892256
N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine,2TMS,isomer #2	CC(C)CCNC(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C	2275.2	Semi standard non polar	33892256
N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine,2TMS,isomer #2	CC(C)CCNC(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C	2306.9	Standard non polar	33892256
N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine,2TMS,isomer #2	CC(C)CCNC(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C	2816.2	Standard polar	33892256
N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine,2TMS,isomer #3	CC(C)CCN(C(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2332.2	Semi standard non polar	33892256
N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine,2TMS,isomer #3	CC(C)CCN(C(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2313.1	Standard non polar	33892256
N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine,2TMS,isomer #3	CC(C)CCN(C(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C)[Si](C)(C)C	2954.9	Standard polar	33892256
N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine,3TMS,isomer #1	CC(C)CCN(C(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2301.8	Semi standard non polar	33892256
N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine,3TMS,isomer #1	CC(C)CCN(C(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2407.5	Standard non polar	33892256
N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine,3TMS,isomer #1	CC(C)CCN(C(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2583.8	Standard polar	33892256
N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine,2TBDMS,isomer #1	CC(C)CCN(C(=O)C(CC(C)C)NC(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2807.3	Semi standard non polar	33892256
N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine,2TBDMS,isomer #1	CC(C)CCN(C(=O)C(CC(C)C)NC(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2674.6	Standard non polar	33892256
N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine,2TBDMS,isomer #1	CC(C)CCN(C(=O)C(CC(C)C)NC(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3036.6	Standard polar	33892256
N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine,2TBDMS,isomer #2	CC(C)CCNC(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2764.2	Semi standard non polar	33892256
N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine,2TBDMS,isomer #2	CC(C)CCNC(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2669.1	Standard non polar	33892256
N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine,2TBDMS,isomer #2	CC(C)CCNC(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2992.9	Standard polar	33892256
N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine,2TBDMS,isomer #3	CC(C)CCN(C(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2824.2	Semi standard non polar	33892256
N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine,2TBDMS,isomer #3	CC(C)CCN(C(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2674.0	Standard non polar	33892256
N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine,2TBDMS,isomer #3	CC(C)CCN(C(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)O)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3104.5	Standard polar	33892256
N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine,3TBDMS,isomer #1	CC(C)CCN(C(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3011.9	Semi standard non polar	33892256
N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine,3TBDMS,isomer #1	CC(C)CCN(C(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2944.8	Standard non polar	33892256
N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine,3TBDMS,isomer #1	CC(C)CCN(C(=O)C(CC(C)C)N(C(=O)C1OC1C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2924.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udl-6590000000-47512e5661b9946c6969	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine 10V, Positive-QTOF	splash10-014i-4049000000-c693bd68a4b802cb4653	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine 20V, Positive-QTOF	splash10-01w0-9421000000-0cf7bb618b22403891da	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine 40V, Positive-QTOF	splash10-00kf-9100000000-a3dec8ff67745908cffc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine 10V, Negative-QTOF	splash10-02ai-5936000000-56582e3dcfc992030e9e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine 20V, Negative-QTOF	splash10-001r-7900000000-4e382e5009911772fc87	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine 40V, Negative-QTOF	splash10-0006-9200000000-af6940bf9b6c1d06d991	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3076

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3188

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine (HMDB0247379)

MOL for HMDB0247379 (N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine)

3D MOL for HMDB0247379 (N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine)

3D SDF for HMDB0247379 (N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine)

3D-SDF for HMDB0247379 (N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine)

PDB for HMDB0247379 (N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine)

3D PDB for HMDB0247379 (N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine)

SMILES for HMDB0247379 (N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine)

INCHI for HMDB0247379 (N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine)

Structure for HMDB0247379 (N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine)

3D Structure for HMDB0247379 (N-(N-(3-Carboxyoxirane-2-carbonyl)leucyl)isoamylamine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra